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3030-97-5 molecular structure
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[(E)-[(2-hydroxyphenyl)methylidene]amino]urea

ChemBase ID: 231710
Molecular Formular: C8H9N3O2
Molecular Mass: 179.17596
Monoisotopic Mass: 179.06947654
SMILES and InChIs

SMILES:
C(=O)(N/N=C/c1c(O)cccc1)N
Canonical SMILES:
NC(=O)N/N=C/c1ccccc1O
InChI:
InChI=1S/C8H9N3O2/c9-8(13)11-10-5-6-3-1-2-4-7(6)12/h1-5,12H,(H3,9,11,13)/b10-5+
InChIKey:
IZXDQSKCOWSUOG-BJMVGYQFSA-N

Cite this record

CBID:231710 http://www.chembase.cn/molecule-231710.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(E)-[(2-hydroxyphenyl)methylidene]amino]urea
IUPAC Traditional name
salicylaldehyde, semicarbazone
Synonyms
2-hydroxybenzaldehyde semicarbazone
CAS Number
3030-97-5
MDL Number
MFCD00464912
PubChem SID
164287620
PubChem CID
5354157

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-05639 external link Add to cart Please log in.
Data Source Data ID
PubChem 5354157 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.756147  H Acceptors
H Donor LogD (pH = 5.5) 0.4715945 
LogD (pH = 7.4) 0.45325795  Log P 0.47184944 
Molar Refractivity 48.2226 cm3 Polarizability 17.713776 Å3
Polar Surface Area 87.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
232 - 234°C expand Show data source
Hydrophobicity(logP)
0.618 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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